GENERAL INFO

Title: 000186100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 O 3 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -873.750112520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5583 -0.8422 2.6076 2.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1050 -74.6315 -69.7592 -6.7518 -3.7930 1.1364

JOB |

Energies

Energy Value Units
SCF Done: -873.750138709 Eh
Zero-point correction 0.138926 Eh
Thermal correction to Energy 0.151516 Eh
Thermal correction to Enthalpy 0.152460 Eh
Thermal correction to Gibbs Free Energy 0.098623 Eh
Sum of electronic and zero-point Energies -873.611213 Eh
Sum of electronic and thermal Energies -873.598623 Eh
Sum of electronic and thermal Enthalpies -873.597679 Eh
Sum of electronic and thermal Free Energies -873.651516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5853 -1.2484 -2.4327 2.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1525 -75.1105 -70.2702 3.5308 -4.7635 0.8887

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